Direct molecular simulation of nitrogen dissociation based on an ab initio potential energy surface

doi:10.1063/1.4929394

Title: Direct molecular simulation of nitrogen dissociation based on an ab initio potential energy surface

Authors:

Valentini, Paolo ^[1]; Schwartzentruber, Thomas E. ^[1];

^[1]; Nompelis, Ioannis ^[1]; Candler, Graham V. ^[1]

Department of Aerospace Engineering and Mechanics, College of Science and Engineering, University of Minnesota, Minneapolis, Minnesota 55455, USA

Publication Date:: 2015-08-28

Sponsoring Org.:: USDOE

OSTI Identifier:: 1229648

Grant/Contract Number:: FG02-97ER25308

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physics of Fluids

Additional Journal Information:: Journal Name: Physics of Fluids Journal Volume: 27 Journal Issue: 8; Journal ID: ISSN 1070-6631

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Valentini, Paolo, Schwartzentruber, Thomas E., Bender, Jason D., Nompelis, Ioannis, and Candler, Graham V. Direct molecular simulation of nitrogen dissociation based on an ab initio potential energy surface.  United States: N. p., 2015. 
        Web.  doi:10.1063/1.4929394.

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                    Valentini, Paolo, Schwartzentruber, Thomas E., Bender, Jason D., Nompelis, Ioannis, & Candler, Graham V. Direct molecular simulation of nitrogen dissociation based on an ab initio potential energy surface.  United States.  doi:10.1063/1.4929394.

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                    Valentini, Paolo, Schwartzentruber, Thomas E., Bender, Jason D., Nompelis, Ioannis, and Candler, Graham V. Fri .  
        "Direct molecular simulation of nitrogen dissociation based on an ab initio potential energy surface".  United States.  doi:10.1063/1.4929394.

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@article{osti_1229648,

  title        = {Direct molecular simulation of nitrogen dissociation based on an ab initio potential energy surface},

  author       = {Valentini, Paolo and Schwartzentruber, Thomas E. and Bender, Jason D. and Nompelis, Ioannis and Candler, Graham V.},

  abstractNote = {},

  doi          = {10.1063/1.4929394},

  journal      = {Physics of Fluids},

  number       = 8,

  volume       = 27,

  place        = {United States},

  year         = {2015},

  month        = {8}

}

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DOI: 10.1063/1.4929394

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Cited by: 11 works

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Works referenced in this record:

Potential energy surface fitting by a statistically localized, permutationally invariant, local interpolating moving least squares method for the many-body potential: Method and application to N ₄
journal, February 2014

Bender, Jason D.; Doraiswamy, Sriram; Truhlar, Donald G.
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State-resolved master equation analysis of thermochemical nonequilibrium of nitrogen
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Kim, Jae Gang; Boyd, Iain D.
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Semiclassical modeling of state-specific dissociation rates in diatomic gases
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Macheret, Sergey O.; Adamovich, Igor V.
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Global ab initio ground-state potential energy surface of N ₄
journal, July 2013

Paukku, Yuliya; Yang, Ke R.; Varga, Zoltan
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Review of chemical-kinetic problems of future NASA missions. I - Earth entries
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Park, Chul
Journal of Thermophysics and Heat Transfer, Vol. 7, Issue 3
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Assessment of two-temperature kinetic model for ionizing air
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Park, Chul
Journal of Thermophysics and Heat Transfer, Vol. 3, Issue 3
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GPU-accelerated Classical Trajectory Calculation Direct Simulation Monte Carlo applied to shock waves
journal, August 2013

Norman, Paul; Valentini, Paolo; Schwartzentruber, Thomas
Journal of Computational Physics, Vol. 247
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Two-temperature models for nitrogen dissociation
journal, December 2007

da Silva, M. Lino; Guerra, V.; Loureiro, J.
Chemical Physics, Vol. 342, Issue 1-3
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An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N ₂ + N ₂ dissociation reactions
journal, August 2015

Bender, Jason D.; Valentini, Paolo; Nompelis, Ioannis
The Journal of Chemical Physics, Vol. 143, Issue 5
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Rovibrational internal energy transfer and dissociation of N2(1Σg+)−N(4Su) system in hypersonic flows
journal, January 2013

Panesi, Marco; Jaffe, Richard L.; Schwenke, David W.
The Journal of Chemical Physics, Vol. 138, Issue 4
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Recombination-Assisted Nitrogen Dissociation Rates Under Nonequilibrium Conditions
journal, July 2008

Colonna, Gianpiero; Pietanza, Lucia Daniela; Capitelli, Mario
Journal of Thermophysics and Heat Transfer, Vol. 22, Issue 3
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N–N2 state to state vibrational-relaxation and dissociation rates based on quasiclassical calculations
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Esposito, F.; Armenise, I.; Capitelli, M.
Chemical Physics, Vol. 331, Issue 1
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Shock-Tube Study of Nitrogen Dissociation Rates Using Pressure Measurements
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Modeling of molecular nitrogen collisions and dissociation processes for direct simulation Monte Carlo
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Monte Carlo direct simulation of rotational relaxation of nitrogen through high total temperature shock waves using classical trajectory calculations
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Shock‐Tube Measurement of the Rate of Dissociation of Nitrogen
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Byron, Stanley
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Title: Direct molecular simulation of nitrogen dissociation based on an ab initio potential energy surface

Citation Formats

Potential energy surface fitting by a statistically localized, permutationally invariant, local interpolating moving least squares method for the many-body potential: Method and application to N 4 journal, February 2014

Systematics of Vibrational Relaxation journal, December 1963

State-resolved master equation analysis of thermochemical nonequilibrium of nitrogen journal, March 2013

Shock‐Tube Study of Nitrogen Dissociation using Vacuum‐Ultraviolet Light Absorption journal, January 1968

Semiclassical modeling of state-specific dissociation rates in diatomic gases journal, November 2000

Global ab initio ground-state potential energy surface of N 4 journal, July 2013

Review of chemical-kinetic problems of future NASA missions. I - Earth entries journal, July 1993

Assessment of two-temperature kinetic model for ionizing air journal, July 1989

GPU-accelerated Classical Trajectory Calculation Direct Simulation Monte Carlo applied to shock waves journal, August 2013

Two-temperature models for nitrogen dissociation journal, December 2007

An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N 2 + N 2 dissociation reactions journal, August 2015

Rovibrational internal energy transfer and dissociation of N2(1Σg+)−N(4Su) system in hypersonic flows journal, January 2013

Recombination-Assisted Nitrogen Dissociation Rates Under Nonequilibrium Conditions journal, July 2008

N–N2 state to state vibrational-relaxation and dissociation rates based on quasiclassical calculations journal, December 2006

Shock-Tube Study of Nitrogen Dissociation Rates Using Pressure Measurements journal, February 1972

Modeling of molecular nitrogen collisions and dissociation processes for direct simulation Monte Carlo journal, December 2014

Monte Carlo direct simulation of rotational relaxation of nitrogen through high total temperature shock waves using classical trajectory calculations journal, October 1998

Shock‐Tube Measurement of the Rate of Dissociation of Nitrogen journal, February 1966

Potential energy surface fitting by a statistically localized, permutationally invariant, local interpolating moving least squares method for the many-body potential: Method and application to N ₄
journal, February 2014

Systematics of Vibrational Relaxation
journal, December 1963

State-resolved master equation analysis of thermochemical nonequilibrium of nitrogen
journal, March 2013

Shock‐Tube Study of Nitrogen Dissociation using Vacuum‐Ultraviolet Light Absorption
journal, January 1968

Semiclassical modeling of state-specific dissociation rates in diatomic gases
journal, November 2000

Global ab initio ground-state potential energy surface of N ₄
journal, July 2013

Review of chemical-kinetic problems of future NASA missions. I - Earth entries
journal, July 1993

Assessment of two-temperature kinetic model for ionizing air
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GPU-accelerated Classical Trajectory Calculation Direct Simulation Monte Carlo applied to shock waves
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An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N ₂ + N ₂ dissociation reactions
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Recombination-Assisted Nitrogen Dissociation Rates Under Nonequilibrium Conditions
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Shock‐Tube Measurement of the Rate of Dissociation of Nitrogen
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